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Compound Detail

CHEMBL300019

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CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300019
Phase Preclinical
Structure Type MOL
InChI Key SPMRKSIEUHZTAA-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

322.2
MW (Da)
4.80
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17Cl2NO
MW 322.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.09

Activity Summary

Ki 6 meas. best 9.52
IC50 3 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.52 9.24 0.3 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 9.21 9.21 0.6 1
Norepinephrine transporter
CHEMBL304
 IC50 9.17 9.17 0.7 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.6 8.6 2.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.92 7.47 12.0 2
Norepinephrine transporter
CHEMBL304
 Ki 7.82 7.295 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.3 nM 9.52 Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... 15115403
Sodium-dependent serotonin transporter IC50 = 0.62 nM 9.21 Inhibition of 5-HT uptake in rat synaptosomal fraction 2999402
Norepinephrine transporter IC50 = 0.67 nM 9.17 Inhibition of noradrenaline uptake in rat synaptosomal fraction 2999402
Sodium-dependent serotonin transporter Ki = 1.1 nM 8.96 Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate me... 15115403
Sodium-dependent dopamine transporter IC50 = 2.5 nM 8.6 Inhibition of dopamine uptake in rat synaptosomal fraction 2999402
Sodium-dependent dopamine transporter Ki = 12.0 nM 7.92 Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... 15115403
Norepinephrine transporter Ki = 15.0 nM 7.82 Displacement of from norepinephrine transporter of frozen rat caudate membranes 15115403
Sodium-dependent dopamine transporter Ki = 96.0 nM 7.02 Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate mem... 15115403
Norepinephrine transporter Ki = 170.0 nM 6.77 Displacement of from norepinephrine transporter of frozen rat caudate membranes 15115403

Literature References

PubMed DOI Target Context # Activities
2999402 10.1021/jm00150a012 Mus musculus 2
15115403 10.1021/jm0305873 Sodium-dependent dopamine transporter 2
15115403 10.1021/jm0305873 Sodium-dependent serotonin transporter 2
15115403 10.1021/jm0305873 Norepinephrine transporter 2
2999402 10.1021/jm00150a012 Sodium-dependent dopamine transporter 1
2999402 10.1021/jm00150a012 Norepinephrine transporter 1
2999402 10.1021/jm00150a012 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine